4-butyl-1-(2-propan-2-ylphenyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one

C29H31N7O — CID 54246670

About 4-butyl-1-(2-propan-2-ylphenyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one

4-butyl-1-(2-propan-2-ylphenyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one (PubChem CID 54246670) has the molecular formula C29H31N7O and a molecular weight of 493.62 g/mol. Its IUPAC name is 4-butyl-1-(2-propan-2-ylphenyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 4-butyl-1-(2-propan-2-ylphenyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one
• PubChem CID: 54246670
• Molecular Formula: C29H31N7O
• Molecular Weight: 493.62 g/mol
• Exact Mass: 493.26
• IUPAC Name: 4-butyl-1-(2-propan-2-ylphenyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one
• SMILES: CCCCc1cn(-c2ccccc2C(C)C)c(=O)n1Cc1ccc(-c2ncccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C29H31N7O/c1-4-5-9-23-19-36(26-12-7-6-10-24(26)20(2)3)29(37)35(23)18-21-13-15-22(16-14-21)27-25(11-8-17-30-27)28-31-33-34-32-28/h6-8,10-17,19-20H,4-5,9,18H2,1-3H3,(H,31,32,33,34)
• InChIKey: QTTAFEZMRKYANX-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.62
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(2-propan-2-ylphenyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one?

The IUPAC name of 4-butyl-1-(2-propan-2-ylphenyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one (CID 54246670) is 4-butyl-1-(2-propan-2-ylphenyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one.

What is the SMILES notation for 4-butyl-1-(2-propan-2-ylphenyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one?

The canonical SMILES for 4-butyl-1-(2-propan-2-ylphenyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one is CCCCc1cn(-c2ccccc2C(C)C)c(=O)n1Cc1ccc(-c2ncccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 4-butyl-1-(2-propan-2-ylphenyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one?

The InChIKey is QTTAFEZMRKYANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O/c1-4-5-9-23-19-36(26-12-7-6-10-24(26)20(2)3)29(37)35(23)18-21-13-15-22(16-14-21)27-25(11-8-17-30-27)28-31-33-34-32-28/h6-8,10-17,19-20H,4-5,9,18H2,1-3H3,(H,31,32,33,34).

What are the key properties of 4-butyl-1-(2-propan-2-ylphenyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one?

4-butyl-1-(2-propan-2-ylphenyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one has a molecular weight of 493.62 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-1-(2-propan-2-ylphenyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one is sourced from PubChem (CID 54246670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).